SCHEMBL6563946

SCHEMBL6563946

COC(=O)c1ccccc1C(=O)c1ccc(C#CCNc2ccc(C(=N)N)cc2)cc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KLK1 P06870 4/20 0.42
KLK5 Q9Y337 4/20 0.42
GCGR P47871 1/20 0.39
F2 P00734 5/20 0.39
PLAU P00749 4/20 0.39
PLAT P00750 4/20 0.39
F10 P00742 3/20 0.39
PLG P00747 2/20 0.39
SIRT2 Q8IXJ6 1/20 0.39
CA1 P00915 1/20 0.38
CA2 P00918 1/20 0.38
MRGPRX1 Q96LB2 1/20 0.38
NPC1 O15118 1/20 0.38
ALDH1A1 P00352 1/20 0.38
HPGD P15428 1/20 0.38
AGTR1 P30556 1/20 0.38
RAB9A P51151 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
PRSS1 P07477 4/20 0.37
PTPN11 Q06124 1/20 0.37

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL6565256 0.89 AKR1C3 (0.44) KLK1KLK5F2PLAUPLAT
SCHEMBL6565408 0.87 CNR1 (0.41) GCGRCA1CA2NPC1ALDH1A1
SCHEMBL7675063 0.87 F2 (0.48) KLK1KLK5F2PLAUPLAT
SCHEMBL7677481 0.86 F2 (0.47) KLK1KLK5F2PLAUPLAT
SCHEMBL6563625 0.85 PRSS1 (0.43) F2F10MRGPRX1ALDH1A1HPGD
SCHEMBL6563277 0.80 F2 (0.41) KLK1KLK5F2PLAUPLAT
SCHEMBL7670899 0.80 PRSS1 (0.43) F2PLAUPLATF10PLG
SCHEMBL7674188 0.79 EGLN1 (0.44) KLK1KLK5F2PLAUPLAT
SCHEMBL7677130 0.78 PRSS1 (0.41) KLK1KLK5F2PRSS1PRSS2
SCHEMBL7670696 0.78 KMT2A (0.44) KLK1KLK5F2PLATF10

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1140802-B1 SUBSTITUTED ARYL AND HETEROARYL DERIVATIVES, THEIR PRODUCTION AND THEIR USE AS MEDICINES BOEHRINGER INGELHEIM PHARMA (DE) 2004-03-17 EP disclosed
US-6479524-B1 TO PROLONG THE THROMBIN TIME BOEHRINGER INGELHEIM PHARMA KG (DE) 2002-11-12 US disclosed
EP-1140802-A1 SUBSTITUTED ARYL AND HETEROARYL DERIVATIVES, THEIR PRODUCTION AND THEIR USE AS MEDICINES BOEHRINGER INGELHEIM KG (DE) 2001-10-10 EP disclosed
WO-2000035859-A1 SUBSTITUTED ARYL AND HETEROARYL DERIVATIVES, THEIR PRODUCTION AND THEIR USE AS MEDICINES BOEHRINGER INGELHEIM PHARMA KG (DE) 2000-06-22 WO disclosed